(5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane

C20H21FO4S — CID 58784428

IUPAC(5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane
SMILESCOC1/C(=C(/OO)c2ccccc2)C(C)OC(F)C1Sc1ccccc1
InChIInChI=1S/C20H21FO4S/c1-13-16(17(25-22)14-9-5-3-6-10-14)18(23-2)19(20(21)24-13)26-15-11-7-4-8-12-15/h3-13,18-20,22H,1-2H3/b17-16+
InChIKeyQCCUHHWBGUTWQV-WUKNDPDISA-N
MW376.45 g/mol
LogP4.78
Rot. Bonds5

About (5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane

(5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane (PubChem CID 58784428) has the molecular formula C20H21FO4S and a molecular weight of 376.45 g/mol. Its IUPAC name is (5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane.

Molecular Properties

Compound Name(5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane
PubChem CID58784428
Molecular FormulaC20H21FO4S
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC Name(5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane
SMILESCOC1/C(=C(/OO)c2ccccc2)C(C)OC(F)C1Sc1ccccc1
InChIInChI=1S/C20H21FO4S/c1-13-16(17(25-22)14-9-5-3-6-10-14)18(23-2)19(20(21)24-13)26-15-11-7-4-8-12-15/h3-13,18-20,22H,1-2H3/b17-16+
InChIKeyQCCUHHWBGUTWQV-WUKNDPDISA-N
XLogP4.78
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane?
The IUPAC name of (5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane (CID 58784428) is (5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane.
What is the SMILES notation for (5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane?
The canonical SMILES for (5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane is COC1/C(=C(/OO)c2ccccc2)C(C)OC(F)C1Sc1ccccc1.
What is the InChIKey of (5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane?
The InChIKey is QCCUHHWBGUTWQV-WUKNDPDISA-N. The full InChI is InChI=1S/C20H21FO4S/c1-13-16(17(25-22)14-9-5-3-6-10-14)18(23-2)19(20(21)24-13)26-15-11-7-4-8-12-15/h3-13,18-20,22H,1-2H3/b17-16+.
What are the key properties of (5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane?
(5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane has a molecular weight of 376.45 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane is sourced from PubChem (CID 58784428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).